Experiment: 3BRG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	under oil microbatch	5.5	277	Bis-Tris, Sodium Chloride, PEG 3350, Xylitol, pH 5.5, under oil microbatch, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.15	60.96

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD			2007-03-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0000	APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.2	50	99.9	0.049	19.2	6.7		37593

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.28	100		0.271		6.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.2	32.06	35675	1876	99.91	0.22079	0.21894	0.25515	RANDOM	33.695

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.01			0.02		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.037
r_dihedral_angle_4_deg	21.281
r_dihedral_angle_3_deg	19.007
r_dihedral_angle_1_deg	8.804
r_scangle_it	2.638
r_scbond_it	1.734
r_angle_refined_deg	1.635
r_mcangle_it	1.366
r_mcbond_it	0.81
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.037
r_dihedral_angle_4_deg	21.281
r_dihedral_angle_3_deg	19.007
r_dihedral_angle_1_deg	8.804
r_scangle_it	2.638
r_scbond_it	1.734
r_angle_refined_deg	1.635
r_mcangle_it	1.366
r_mcbond_it	0.81
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.236
r_nbd_refined	0.215
r_xyhbond_nbd_refined	0.152
r_chiral_restr	0.114
r_symmetry_hbond_refined	0.041
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3290
Nucleic Acid Atoms	609
Solvent Atoms	134
Heterogen Atoms	48